6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran

C12H18F2O — CID 89247417

IUPAC6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran
SMILESC=C(C)C(F)CC1=C(CF)OCC(C)C1
InChIInChI=1S/C12H18F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h9,11H,1,4-7H2,2-3H3
InChIKeyLOENNHZGCNPUDS-UHFFFAOYSA-N
MW216.27 g/mol
LogP3.57
Rot. Bonds4

About 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran

6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran (PubChem CID 89247417) has the molecular formula C12H18F2O and a molecular weight of 216.27 g/mol. Its IUPAC name is 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran
PubChem CID89247417
Molecular FormulaC12H18F2O
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran
SMILESC=C(C)C(F)CC1=C(CF)OCC(C)C1
InChIInChI=1S/C12H18F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h9,11H,1,4-7H2,2-3H3
InChIKeyLOENNHZGCNPUDS-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

14-Methyl-16-oxabicyclo[10.3.1]hexadec-12-ene
CID 18961697
6-fluoro-5-methyl-2-[2-(4-methylcyclohex-3-en-1-yl)ethyl]-3,4-dihydro-2H-pyran
CID 54020045
2,2-Difluoro-3-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)ethyl]oxane
CID 54430411
6,8-difluoro-3,7-dimethyl-3,4,5,6,7,8-hexahydro-2H-chromene
CID 71070310
6-ethyl-5-(2-fluorobutyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070311
5-ethyl-6-(3-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070312
5-(2-fluoro-3-methylbut-3-enyl)-3,6-dimethyl-3,4-dihydro-2H-pyran
CID 89247337
6-fluoro-3,7-dimethyl-3,4,5,6,7,8-hexahydro-2H-chromene
CID 89247338
(6S)-6-fluoro-3,7-dimethyl-3,4,5,6,7,8-hexahydro-2H-chromene
CID 89247342
(7R)-6-fluoro-3,7-dimethyl-3,4,5,6,7,8-hexahydro-2H-chromene
CID 89247345
5-[(2R)-2-fluorobutyl]-3,6-dimethyl-3,4-dihydro-2H-pyran
CID 89247347
6-(3-fluoro-2-methylbut-3-enyl)-3,5-dimethyl-3,4-dihydro-2H-pyran
CID 89247349

Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran?
The IUPAC name of 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran (CID 89247417) is 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran is C=C(C)C(F)CC1=C(CF)OCC(C)C1.
What is the InChIKey of 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran?
The InChIKey is LOENNHZGCNPUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h9,11H,1,4-7H2,2-3H3.
What are the key properties of 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran?
6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran has a molecular weight of 216.27 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-5-(2-fluoro-3-methylbut-3-enyl)-3-methyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 89247417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).